1-cyclopropanecarbonyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 769388
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2CN(C(=O)C3CC3)CCC2)ccn1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1c1nn2c(c1)CNCCC2)C1CC1
• InChI: InChI=1S/C20H28N6O/c27-20(16-4-5-16)25-8-1-3-15(14-25)13-24-10-7-22-19(24)18-11-17-12-21-6-2-9-26(17)23-18/h7,10-11,15-16,21H,1-6,8-9,12-14H2
• InChIKey: FDZOOICYZCLFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]piperidine
• 别名: 2-(1-{[1-(cyclopropylcarbonyl)-3-piperidinyl]methyl}-1H-imidazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2675722
• LogD (pH = 7.4): -0.6299852
• Log P: 0.8193714
• 摩尔折射率: 125.4051 cm^3
• 极化性: 40.474655 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.67
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4